2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran

C40H22O2S — CID 176744579

IUPAC2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c3cc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)oc3ccc21
InChIInChI=1S/C40H22O2S/c1-3-14-27-25(12-1)37(31-17-9-16-30-24-11-6-8-19-36(24)43-40(30)31)26-13-2-4-15-28(26)38(27)35-22-32-34(41-35)21-20-29-23-10-5-7-18-33(23)42-39(29)32/h1-22H
InChIKeyRQVQEWZNHMWDNJ-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

About 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran

2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176744579) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

Compound Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
PubChem CID176744579
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c3cc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)oc3ccc21
InChIInChI=1S/C40H22O2S/c1-3-14-27-25(12-1)37(31-17-9-16-30-24-11-6-8-19-36(24)43-40(30)31)26-13-2-4-15-28(26)38(27)35-22-32-34(41-35)21-20-29-23-10-5-7-18-33(23)42-39(29)32/h1-22H
InChIKeyRQVQEWZNHMWDNJ-UHFFFAOYSA-N
XLogP12.34
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(10-dibenzofuran-1-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176743173
9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176743008
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176744690
2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
CID 134420414
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
CID 176745958
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
2,6-bis(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran;8-[10-[6-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 162050752
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877

Frequently Asked Questions

What is the IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (CID 176744579) is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.
What is the SMILES notation for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The canonical SMILES for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is c1ccc2c(c1)oc1c3cc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)oc3ccc21.
What is the InChIKey of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The InChIKey is RQVQEWZNHMWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-14-27-25(12-1)37(31-17-9-16-30-24-11-6-8-19-36(24)43-40(30)31)26-13-2-4-15-28(26)38(27)35-22-32-34(41-35)21-20-29-23-10-5-7-18-33(23)42-39(29)32/h1-22H.
What are the key properties of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 566.68 g/mol, XLogP of 12.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176744579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).